Work

Theory and Computer Simulation of Solute Effects on the Surface Tension of Liquids

Year: 2008

Type: article

Abstract: A complete description of the thermodynamics of planar mixed solute-solvent interfaces suitable for the analysis of computer simulation data is provided. The approach uses surface probability distributions to characterize the interface regions, coupled with radial distribution functions and the Kirkwood-Buff theory of solutions to characterize the bulk solution properties. The approach is then used to understand the relationship between changes in the surface tension, the degree of surface adsorption or depletion, and the bulk solution properties of two aqueous solute systems. The first, aqueous NaCl solutions, provides an example of a surface excluded solute. The second, aqueous methanol solutions, provides an example of a surface adsorbed solute. The numerical results support the theoretical relationships described here and provide a consistent picture of the thermodynamics of solution interfaces involving any number of components which can be applied to a wide variety of systems.

Source: The Journal of Physical Chemistry B

DOI: 10.1021/jp711062a

Authors: Feng Chen, Paul E. Smith

Institution: Kansas State University

Language: English

Topic: Thermodynamic properties of mixtures

Subfield: Fluid Flow and Transfer Processes

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: green

Funder: National Institute of General Medical Sciences

Award: Accurate Simulations of Peptide Aggregation